2-(2,5-dichlorophenyl)-7-methyl-5-nitro-1,3-benzoxazole

C14H8Cl2N2O3 — CID 95910864

IUPAC2-(2,5-dichlorophenyl)-7-methyl-5-nitro-1,3-benzoxazole
SMILESCc1cc([N+](=O)[O-])cc2nc(-c3cc(Cl)ccc3Cl)oc12
InChIInChI=1S/C14H8Cl2N2O3/c1-7-4-9(18(19)20)6-12-13(7)21-14(17-12)10-5-8(15)2-3-11(10)16/h2-6H,1H3
InChIKeyKGLLOJUEQXUALO-UHFFFAOYSA-N
MW323.14 g/mol
LogP5.02
Rot. Bonds2

About 2-(2,5-dichlorophenyl)-7-methyl-5-nitro-1,3-benzoxazole

2-(2,5-dichlorophenyl)-7-methyl-5-nitro-1,3-benzoxazole (PubChem CID 95910864) has the molecular formula C14H8Cl2N2O3 and a molecular weight of 323.14 g/mol. Its IUPAC name is 2-(2,5-dichlorophenyl)-7-methyl-5-nitro-1,3-benzoxazole.

Molecular Properties

Compound Name2-(2,5-dichlorophenyl)-7-methyl-5-nitro-1,3-benzoxazole
PubChem CID95910864
Molecular FormulaC14H8Cl2N2O3
Molecular Weight323.14 g/mol
Exact Mass321.99
IUPAC Name2-(2,5-dichlorophenyl)-7-methyl-5-nitro-1,3-benzoxazole
SMILESCc1cc([N+](=O)[O-])cc2nc(-c3cc(Cl)ccc3Cl)oc12
InChIInChI=1S/C14H8Cl2N2O3/c1-7-4-9(18(19)20)6-12-13(7)21-14(17-12)10-5-8(15)2-3-11(10)16/h2-6H,1H3
InChIKeyKGLLOJUEQXUALO-UHFFFAOYSA-N
XLogP5.02
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.14
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2,3-dichlorophenyl)-7-methyl-5-nitro-1,3-benzoxazole
CID 91673835
2-(4-chloro-3-methylphenyl)-7-methyl-5-nitro-1,3-benzoxazole
CID 91674261
2-(5-chloronaphthalen-1-yl)-7-methyl-5-nitro-1,3-benzoxazole
CID 95910763
2-(2-fluorophenyl)-7-methyl-5-nitro-1,3-benzoxazole
CID 95910835
7-methyl-2-(4-methylphenyl)-5-nitro-1,3-benzoxazole
CID 71296730
2-(3-bromo-2-methylphenyl)-7-methyl-5-nitro-1,3-benzoxazole
CID 91674975
2-(3-chloro-4-methoxyphenyl)-7-methyl-5-nitro-1,3-benzoxazole
CID 95910867
7-methyl-2-(1-methylpyridin-1-ium-4-yl)-5-nitro-1,3-benzoxazole iodide
CID 102552479
2-methyl-4-(7-methyl-5-nitro-1,3-benzoxazol-2-yl)aniline
CID 91686913
2-(2-chlorophenyl)-7-ethyl-5-nitro-1,3-benzoxazole
CID 91673426
2-(2,5-dichlorophenyl)-5,6-dimethyl-1,3-benzoxazole
CID 95911056
2-(2,5-dichlorophenyl)-7-ethyl-1,3-benzoxazol-5-amine
CID 91673447

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dichlorophenyl)-7-methyl-5-nitro-1,3-benzoxazole?
The IUPAC name of 2-(2,5-dichlorophenyl)-7-methyl-5-nitro-1,3-benzoxazole (CID 95910864) is 2-(2,5-dichlorophenyl)-7-methyl-5-nitro-1,3-benzoxazole.
What is the SMILES notation for 2-(2,5-dichlorophenyl)-7-methyl-5-nitro-1,3-benzoxazole?
The canonical SMILES for 2-(2,5-dichlorophenyl)-7-methyl-5-nitro-1,3-benzoxazole is Cc1cc([N+](=O)[O-])cc2nc(-c3cc(Cl)ccc3Cl)oc12.
What is the InChIKey of 2-(2,5-dichlorophenyl)-7-methyl-5-nitro-1,3-benzoxazole?
The InChIKey is KGLLOJUEQXUALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl2N2O3/c1-7-4-9(18(19)20)6-12-13(7)21-14(17-12)10-5-8(15)2-3-11(10)16/h2-6H,1H3.
What are the key properties of 2-(2,5-dichlorophenyl)-7-methyl-5-nitro-1,3-benzoxazole?
2-(2,5-dichlorophenyl)-7-methyl-5-nitro-1,3-benzoxazole has a molecular weight of 323.14 g/mol, XLogP of 5.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dichlorophenyl)-7-methyl-5-nitro-1,3-benzoxazole is sourced from PubChem (CID 95910864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).